# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3cc1e526-8b0b-4848-9962-a9f2698bbacc/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Mg(NO3)2 / Pa-3 (205) / materials id 771046](https://mdr.nims.go.jp/datasets/ac203b00-d3d7-4d79-9f15-255a3c9fbfe6)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pa-3"  number: 205  Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.562861710000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.562861710000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.562861710000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Mg # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: N  # 5    coordinates: [  0.822830060000000,  0.177169940000000,  0.677169940000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.822830060000000,  0.322830060000000,  0.177169940000000 ]    mass: 14.006700  - symbol: N  # 7    coordinates: [  0.677169940000000,  0.822830060000000,  0.177169940000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.677169940000000,  0.677169940000000,  0.677169940000000 ]    mass: 14.006700  - symbol: N  # 9    coordinates: [  0.322830060000000,  0.177169940000000,  0.822830060000000 ]    mass: 14.006700  - symbol: N  # 10    coordinates: [  0.322830060000000,  0.322830060000000,  0.322830060000000 ]    mass: 14.006700  - symbol: N  # 11    coordinates: [  0.177169940000000,  0.677169940000000,  0.822830060000000 ]    mass: 14.006700  - symbol: N  # 12    coordinates: [  0.177169940000000,  0.822830060000000,  0.322830060000000 ]    mass: 14.006700  - symbol: O  # 13    coordinates: [  0.939616880000000,  0.204816770000000,  0.176420180000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.939616880000000,  0.295183230000000,  0.676420180000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.823579820000000,  0.439616880000000,  0.295183230000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.823579820000000,  0.060383120000000,  0.795183230000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.795183230000000,  0.676420180000000,  0.560383120000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.795183230000000,  0.823579820000000,  0.060383120000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.704816770000000,  0.323579820000000,  0.060383120000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.704816770000000,  0.176420180000000,  0.560383120000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.676420180000000,  0.939616880000000,  0.295183230000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.676420180000000,  0.560383120000000,  0.795183230000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.560383120000000,  0.704816770000000,  0.176420180000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.560383120000000,  0.795183230000000,  0.676420180000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.439616880000000,  0.204816770000000,  0.323579820000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.439616880000000,  0.295183230000000,  0.823579820000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.323579820000000,  0.439616880000000,  0.204816770000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.323579820000000,  0.060383120000000,  0.704816770000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.295183230000000,  0.676420180000000,  0.939616880000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.295183230000000,  0.823579820000000,  0.439616880000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.204816770000000,  0.176420180000000,  0.939616880000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.204816770000000,  0.323579820000000,  0.439616880000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.176420180000000,  0.560383120000000,  0.704816770000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.176420180000000,  0.939616880000000,  0.204816770000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.060383120000000,  0.704816770000000,  0.323579820000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.060383120000000,  0.795183230000000,  0.823579820000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.132225080709561,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.132225080709561,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.132225080709561 ] # c*unit_cell:  lattice:  - [     7.562861710000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.562861710000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.562861710000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.822830060000000,  0.177169940000000,  0.677169940000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.822830060000000,  0.322830060000000,  0.177169940000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.677169940000000,  0.822830060000000,  0.177169940000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.677169940000000,  0.677169940000000,  0.677169940000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 9    coordinates: [  0.322830060000000,  0.177169940000000,  0.822830060000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.322830060000000,  0.322830060000000,  0.322830060000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.177169940000000,  0.677169940000000,  0.822830060000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.177169940000000,  0.822830060000000,  0.322830060000000 ]    mass: 14.006700    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.939616880000000,  0.204816770000000,  0.176420180000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.939616880000000,  0.295183230000000,  0.676420180000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.823579820000000,  0.439616880000000,  0.295183230000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.823579820000000,  0.060383120000000,  0.795183230000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.795183230000000,  0.676420180000000,  0.560383120000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.795183230000000,  0.823579820000000,  0.060383120000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.704816770000000,  0.323579820000000,  0.060383120000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.704816770000000,  0.176420180000000,  0.560383120000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.676420180000000,  0.939616880000000,  0.295183230000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.676420180000000,  0.560383120000000,  0.795183230000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.560383120000000,  0.704816770000000,  0.176420180000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.560383120000000,  0.795183230000000,  0.676420180000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.439616880000000,  0.204816770000000,  0.323579820000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.439616880000000,  0.295183230000000,  0.823579820000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.323579820000000,  0.439616880000000,  0.204816770000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.323579820000000,  0.060383120000000,  0.704816770000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.295183230000000,  0.676420180000000,  0.939616880000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.295183230000000,  0.823579820000000,  0.439616880000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.204816770000000,  0.176420180000000,  0.939616880000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.204816770000000,  0.323579820000000,  0.439616880000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.176420180000000,  0.560383120000000,  0.704816770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.176420180000000,  0.939616880000000,  0.204816770000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.060383120000000,  0.704816770000000,  0.323579820000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.060383120000000,  0.795183230000000,  0.823579820000000 ]    mass: 15.999400    reduced_to: 36supercell:  lattice:  - [     7.562861710000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.562861710000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.562861710000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.822830060000000,  0.177169940000000,  0.677169940000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.822830060000000,  0.322830060000000,  0.177169940000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.677169940000000,  0.822830060000000,  0.177169940000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.677169940000000,  0.677169940000000,  0.677169940000000 ]    mass: 14.006700    reduced_to: 8  - symbol: N  # 9    coordinates: [  0.322830060000000,  0.177169940000000,  0.822830060000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.322830060000000,  0.322830060000000,  0.322830060000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.177169940000000,  0.677169940000000,  0.822830060000000 ]    mass: 14.006700    reduced_to: 11  - symbol: N  # 12    coordinates: [  0.177169940000000,  0.822830060000000,  0.322830060000000 ]    mass: 14.006700    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.939616880000000,  0.204816770000000,  0.176420180000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.939616880000000,  0.295183230000000,  0.676420180000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.823579820000000,  0.439616880000000,  0.295183230000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.823579820000000,  0.060383120000000,  0.795183230000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.795183230000000,  0.676420180000000,  0.560383120000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.795183230000000,  0.823579820000000,  0.060383120000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.704816770000000,  0.323579820000000,  0.060383120000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.704816770000000,  0.176420180000000,  0.560383120000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.676420180000000,  0.939616880000000,  0.295183230000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.676420180000000,  0.560383120000000,  0.795183230000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.560383120000000,  0.704816770000000,  0.176420180000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.560383120000000,  0.795183230000000,  0.676420180000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.439616880000000,  0.204816770000000,  0.323579820000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.439616880000000,  0.295183230000000,  0.823579820000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.323579820000000,  0.439616880000000,  0.204816770000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.323579820000000,  0.060383120000000,  0.704816770000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.295183230000000,  0.676420180000000,  0.939616880000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.295183230000000,  0.823579820000000,  0.439616880000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.204816770000000,  0.176420180000000,  0.939616880000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.204816770000000,  0.323579820000000,  0.439616880000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.176420180000000,  0.560383120000000,  0.704816770000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.176420180000000,  0.939616880000000,  0.204816770000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.060383120000000,  0.704816770000000,  0.323579820000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.060383120000000,  0.795183230000000,  0.823579820000000 ]    mass: 15.999400    reduced_to: 36displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0851000500000000,  0.0075718600000000, -0.0075622900000000 ]  - [  -0.0053700300000000,  0.0046783300000000,  0.0000552700000000 ]  - [   0.0098614400000000, -0.0000550800000000, -0.0032857300000000 ]  - [   0.0074519400000000, -0.0032865900000000,  0.0046787600000000 ]  - [   0.0042485400000000,  0.0100544500000000, -0.0050291100000000 ]  - [  -0.0019460800000000,  0.0125463600000000,  0.0116787900000000 ]  - [   0.0018861000000000, -0.0002495600000000,  0.0011183200000000 ]  - [   0.0223611300000000, -0.0052024400000000, -0.0137540300000000 ]  - [   0.0005274000000000,  0.0010753100000000, -0.0002124000000000 ]  - [   0.0211246900000000, -0.0067188400000000, -0.0150703400000000 ]  - [  -0.0005660000000000,  0.0138512500000000,  0.0103195900000000 ]  - [   0.0054474800000000,  0.0086927100000000, -0.0064553300000000 ]  - [   0.0048631200000000, -0.0073942200000000, -0.0032191600000000 ]  - [   0.0014692300000000,  0.0003463600000000, -0.0023872300000000 ]  - [   0.0155948100000000, -0.0000754100000000,  0.0101346800000000 ]  - [  -0.0000021600000000, -0.0021338100000000,  0.0036311400000000 ]  - [   0.0116945300000000, -0.0105355500000000,  0.0020105500000000 ]  - [   0.0007948400000000, -0.0003819200000000,  0.0015724900000000 ]  - [  -0.0057351500000000, -0.0028217800000000, -0.0042267700000000 ]  - [  -0.0024252900000000, -0.0021194900000000,  0.0010105500000000 ]  - [  -0.0012056600000000, -0.0008840600000000, -0.0004946300000000 ]  - [  -0.0047156700000000, -0.0016440100000000,  0.0073424400000000 ]  - [  -0.0009235100000000, -0.0004984000000000, -0.0006062400000000 ]  - [  -0.0100074200000000,  0.0068533900000000,  0.0005083900000000 ]  - [  -0.0113639100000000,  0.0060703700000000,  0.0007966700000000 ]  - [  -0.0022951600000000,  0.0003065900000000, -0.0002870000000000 ]  - [  -0.0044100000000000, -0.0030079500000000,  0.0065656800000000 ]  - [  -0.0008829800000000,  0.0004983200000000, -0.0012867600000000 ]  - [  -0.0049272700000000, -0.0031347600000000, -0.0055722400000000 ]  - [  -0.0015729400000000, -0.0018096100000000, -0.0003204700000000 ]  - [   0.0000175400000000, -0.0006992700000000,  0.0001874300000000 ]  - [   0.0116924600000000, -0.0109250500000000,  0.0002665300000000 ]  - [   0.0155989200000000,  0.0015750300000000,  0.0100012500000000 ]  - [  -0.0002969700000000, -0.0034641900000000,  0.0028311000000000 ]  - [   0.0028566500000000, -0.0004474300000000, -0.0020369800000000 ]  - [   0.0062554200000000, -0.0066309000000000, -0.0029029300000000 ]- atom:    5  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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